(2S,4S,5R)-4-{[(1-ethyl-1H-imidazol-5-yl)methyl]carbamoyl}-1,2-dimethyl-5-phenylpyrrolidine-2-carboxylic acid

• ChemBase编号: 540975
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccccc1)C(=O)NCc1n(cnc1)CC)(C(=O)O)C)C
• Canonical SMILES: CCn1cncc1CNC(=O)[C@H]1C[C@@](N([C@H]1c1ccccc1)C)(C)C(=O)O
• InChI: InChI=1S/C20H26N4O3/c1-4-24-13-21-11-15(24)12-22-18(25)16-10-20(2,19(26)27)23(3)17(16)14-8-6-5-7-9-14/h5-9,11,13,16-17H,4,10,12H2,1-3H3,(H,22,25)(H,26,27)/t16-,17-,20-/m0/s1
• InChIKey: CHZOUHSIBLXVSJ-ZWOKBUDYSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S,5R)-4-{[(1-ethyl-1H-imidazol-5-yl)methyl]carbamoyl}-1,2-dimethyl-5-phenylpyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S,5R)-4-{[(3-ethylimidazol-4-yl)methyl]carbamoyl}-1,2-dimethyl-5-phenylpyrrolidine-2-carboxylic acid
• 别名: (2S*,4S*,5R*)-4-({[(1-ethyl-1H-imidazol-5-yl)methyl]amino}carbonyl)-1,2-dimethyl-5-phenylpyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.2785448
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8003303
• LogD (pH = 7.4): -1.353755
• Log P: -1.331111
• 摩尔折射率: 102.2501 cm^3
• 极化性: 39.436756 Å^3
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.65
• LOG S: -4.53
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 6